(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile

C16H21N2O+ — CID 7389120

IUPAC(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-7-9-18(10-8-13)12-16(19)15(11-17)14-5-3-2-4-6-14/h2-6,13,15H,7-10,12H2,1H3/p+1/t15-/m1/s1
InChIKeyMWWQDTLCATVFMN-OAHLLOKOSA-O
MW257.36 g/mol
LogP1.18
Rot. Bonds4

About (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile

(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile (PubChem CID 7389120) has the molecular formula C16H21N2O+ and a molecular weight of 257.36 g/mol. Its IUPAC name is (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile.

Molecular Properties

Compound Name(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
PubChem CID7389120
Molecular FormulaC16H21N2O+
Molecular Weight257.36 g/mol
Exact Mass257.16
IUPAC Name(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile
SMILESCC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1
InChIInChI=1S/C16H20N2O/c1-13-7-9-18(10-8-13)12-16(19)15(11-17)14-5-3-2-4-6-14/h2-6,13,15H,7-10,12H2,1H3/p+1/t15-/m1/s1
InChIKeyMWWQDTLCATVFMN-OAHLLOKOSA-O
XLogP1.18
TPSA45.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.36
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-4-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-3-oxo-2-phenylbutanenitrile
CID 2337649
(2S)-4-(4-ethylpiperazine-1,4-diium-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2333275
(2R)-3-oxo-2-phenyl-4-(1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)butanenitrile
CID 2333239
(2R)-4-[cyclohexyl(methyl)amino]-3-oxo-2-phenylbutanenitrile
CID 2333029
3-(2-methylcyclopentyl)-3-oxo-2-phenylpropanenitrile
CID 107179005
(2R)-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-oxo-2-phenylbutanenitrile
CID 6595913
N-[3-(4-methylpiperidin-1-ium-1-yl)propyl]-2,2-diphenylacetamide
CID 9051562
(2S)-2-(4-methylpiperidin-1-ium-1-yl)-2-phenylacetate
CID 6965689
(2R)-2-cyano-2-phenylacetic acid
CID 6999087
1-(2-chlorophenyl)-2-(4-methylpiperidin-1-ium-1-yl)ethanone
CID 2404153
2-cyano-N-(3-methylcyclohexyl)-2-phenylacetamide
CID 62877360
4-(4-methylpiperazin-1-yl)-3-oxo-2-phenylbutanenitrile
CID 2986849

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
The IUPAC name of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile (CID 7389120) is (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile.
What is the SMILES notation for (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
The canonical SMILES for (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile is CC1CC[NH+](CC(=O)[C@H](C#N)c2ccccc2)CC1.
What is the InChIKey of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
The InChIKey is MWWQDTLCATVFMN-OAHLLOKOSA-O. The full InChI is InChI=1S/C16H20N2O/c1-13-7-9-18(10-8-13)12-16(19)15(11-17)14-5-3-2-4-6-14/h2-6,13,15H,7-10,12H2,1H3/p+1/t15-/m1/s1.
What are the key properties of (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile?
(2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile has a molecular weight of 257.36 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylpiperidin-1-ium-1-yl)-3-oxo-2-phenylbutanenitrile is sourced from PubChem (CID 7389120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).